data_AQUA_NOE

save_structure_quality_AQUA
   _Saveframe_category   structure_quality

   _Conformer_calculated_total_number    2
   _Conformer_submitted_total_number     2
   _Conformer_selection_criteria
;
      Data in this saveframe were calculated by AQUA using all structures
      in the input file.
;
   loop_
       _Statistical_structure_parameter
       _Ensemble_structure_value
       _Ensemble_structure_value_error
       _Energy_min_avg_Cartesian_coordinate_value

'intraresidue'                   0.000   0.000    .
'sequential'                     0.463   0.367    .
'short range (<5)'               0.000   0.000    .
'long range (>=5)'               0.000   0.000    .
'unambiguous inter-molecular'    0.000   0.000    .

   stop_

  _Statistical_structure_parameter_details
;
     Restraint violation values are averages and rmsd's calculated by
     summing over restraints and models.
;
  _Distance_constraint_violation_stat_calc_method
;
     Averages and rmsd calculated over all restraints and all models.
     (Note: the following data are for NOE only - this needs to be changed.)
;
  _Total_distance_constraint_violation_max     1.00
  _Total_distance_constraint_violation_avg    0.463
  _Total_distance_constraint_violation_rmsd   0.367
  _Upper_distance_constraint_violation_max     1.00
  _Lower_distance_constraint_violation_max     0.50

save_

save_constraint_stats_NOE_ROE
   _Saveframe_category   constraint_stats

   loop_
       _Constraint_list_label
       constraint_distance_NOE_Test

   stop_

   _NOE_total_number                4
   _NOE_intraresidue_total_number   0
   _NOE_sequential_total_number     4
   _NOE_medium_range_total_number   0
   _NOE_long_range_total_number     0

save_

